1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C23H21ClF2N4O2 — CID 122602009

IUPAC1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C23H21ClF2N4O2/c1-4-18(31)29-8-9-30(13(2)11-29)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)32-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/t13-/m1/s1
InChIKeyUUACOOBNUHBIDV-CYBMUJFWSA-N
MW458.90 g/mol
LogP4.46
Rot. Bonds4

About 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 122602009) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID122602009
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C23H21ClF2N4O2/c1-4-18(31)29-8-9-30(13(2)11-29)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)32-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/t13-/m1/s1
InChIKeyUUACOOBNUHBIDV-CYBMUJFWSA-N
XLogP4.46
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide
CID 157251669
1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135165526

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 122602009) is 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is UUACOOBNUHBIDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-4-18(31)29-8-9-30(13(2)11-29)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)32-3/h4-7,10,12-13H,1,8-9,11H2,2-3H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.90 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).